FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W3170182061> ?p ?o ?g. }

• W3170182061 abstract "The message passing neural network (MPNN) framework is a promising tool for modeling atomic properties but is, until recently, incompatible with directional properties, such as Cartesian tensors. We propose a modified Cartesian MPNN (CMPNN) suitable for predicting atom-centered multipoles, an essential component of ab initio force fields. The efficacy of this model is demonstrated on a newly developed dataset consisting of 46 623 chemical structures and corresponding high-quality atomic multipoles, which was deposited into the publicly available Molecular Sciences Software Institute QCArchive server. We show that the CMPNN accurately predicts atom-centered charges, dipoles, and quadrupoles and that errors in the predicted atomic multipoles have a negligible effect on multipole–multipole electrostatic energies. The CMPNN is accurate enough to model conformational dependencies of a molecule’s electronic structure. This opens up the possibility of recomputing atomic multipoles on the fly throughout a simulation in which they might exhibit strong conformational dependence." @default.
• W3170182061 created "2021-06-22" @default.
• W3170182061 creator A5001441110 @default.
• W3170182061 creator A5001742467 @default.
• W3170182061 creator A5012621100 @default.
• W3170182061 creator A5076832707 @default.
• W3170182061 date "2021-06-09" @default.
• W3170182061 modified "2023-10-12" @default.
• W3170182061 title "Cartesian message passing neural networks for directional properties: Fast and transferable atomic multipoles" @default.
• W3170182061 cites W1585091301 @default.
• W3170182061 cites W1816466342 @default.
• W3170182061 cites W1975845692 @default.
• W3170182061 cites W1975997599 @default.
• W3170182061 cites W1978538703 @default.
• W3170182061 cites W1981737096 @default.
• W3170182061 cites W2004334177 @default.
• W3170182061 cites W2004422340 @default.
• W3170182061 cites W2020872066 @default.
• W3170182061 cites W2025444507 @default.
• W3170182061 cites W2061476715 @default.
• W3170182061 cites W2071955309 @default.
• W3170182061 cites W2075093176 @default.
• W3170182061 cites W2082702952 @default.
• W3170182061 cites W2083415705 @default.
• W3170182061 cites W2091214494 @default.
• W3170182061 cites W2104489082 @default.
• W3170182061 cites W2132262459 @default.
• W3170182061 cites W2135732933 @default.
• W3170182061 cites W2153693853 @default.
• W3170182061 cites W2222589778 @default.
• W3170182061 cites W2331368237 @default.
• W3170182061 cites W2422211603 @default.
• W3170182061 cites W2461093577 @default.
• W3170182061 cites W2527189750 @default.
• W3170182061 cites W2541404351 @default.
• W3170182061 cites W2566573083 @default.
• W3170182061 cites W2585152223 @default.
• W3170182061 cites W2757878424 @default.
• W3170182061 cites W2770351155 @default.
• W3170182061 cites W2776000163 @default.
• W3170182061 cites W2778051509 @default.
• W3170182061 cites W2785813126 @default.
• W3170182061 cites W2788873578 @default.
• W3170182061 cites W2790441008 @default.
• W3170182061 cites W2791263552 @default.
• W3170182061 cites W2891523768 @default.
• W3170182061 cites W2900090807 @default.
• W3170182061 cites W2913340405 @default.
• W3170182061 cites W2923693308 @default.
• W3170182061 cites W2954088480 @default.
• W3170182061 cites W2954996726 @default.
• W3170182061 cites W2967766509 @default.
• W3170182061 cites W3024385728 @default.
• W3170182061 cites W3045724025 @default.
• W3170182061 cites W3046236723 @default.
• W3170182061 cites W3099813870 @default.
• W3170182061 cites W3100839762 @default.
• W3170182061 cites W3101643101 @default.
• W3170182061 doi "https://doi.org/10.1063/5.0050444" @default.
• W3170182061 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/34241239" @default.
• W3170182061 hasPublicationYear "2021" @default.
• W3170182061 type Work @default.
• W3170182061 sameAs 3170182061 @default.
• W3170182061 citedByCount "11" @default.
• W3170182061 countsByYear W31701820612021 @default.
• W3170182061 countsByYear W31701820612022 @default.
• W3170182061 countsByYear W31701820612023 @default.
• W3170182061 crossrefType "journal-article" @default.
• W3170182061 hasAuthorship W3170182061A5001441110 @default.
• W3170182061 hasAuthorship W3170182061A5001742467 @default.
• W3170182061 hasAuthorship W3170182061A5012621100 @default.
• W3170182061 hasAuthorship W3170182061A5076832707 @default.
• W3170182061 hasBestOaLocation W31701820611 @default.
• W3170182061 hasConcept C121332964 @default.
• W3170182061 hasConcept C149635348 @default.
• W3170182061 hasConcept C154945302 @default.
• W3170182061 hasConcept C16038011 @default.
• W3170182061 hasConcept C173523689 @default.
• W3170182061 hasConcept C184779094 @default.
• W3170182061 hasConcept C185592680 @default.
• W3170182061 hasConcept C2524010 @default.
• W3170182061 hasConcept C2781442258 @default.
• W3170182061 hasConcept C33923547 @default.
• W3170182061 hasConcept C41008148 @default.
• W3170182061 hasConcept C50644808 @default.
• W3170182061 hasConcept C52765159 @default.
• W3170182061 hasConcept C58312451 @default.
• W3170182061 hasConcept C62520636 @default.
• W3170182061 hasConceptScore W3170182061C121332964 @default.
• W3170182061 hasConceptScore W3170182061C149635348 @default.
• W3170182061 hasConceptScore W3170182061C154945302 @default.
• W3170182061 hasConceptScore W3170182061C16038011 @default.
• W3170182061 hasConceptScore W3170182061C173523689 @default.
• W3170182061 hasConceptScore W3170182061C184779094 @default.
• W3170182061 hasConceptScore W3170182061C185592680 @default.
• W3170182061 hasConceptScore W3170182061C2524010 @default.
• W3170182061 hasConceptScore W3170182061C2781442258 @default.
• W3170182061 hasConceptScore W3170182061C33923547 @default.
• W3170182061 hasConceptScore W3170182061C41008148 @default.
• W3170182061 hasConceptScore W3170182061C50644808 @default.

• next